N-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1,7-dihydrocyclohepta[c]pyrazol-5-yl]-3-pyridinyl]-3-methylbutanamide

C31H27FN6O — CID 145245892

About N-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1,7-dihydrocyclohepta[c]pyrazol-5-yl]-3-pyridinyl]-3-methylbutanamide

N-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1,7-dihydrocyclohepta[c]pyrazol-5-yl]-3-pyridinyl]-3-methylbutanamide (PubChem CID 145245892) has the molecular formula C31H27FN6O and a molecular weight of 518.60 g/mol. Its IUPAC name is N-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1,7-dihydrocyclohepta[c]pyrazol-5-yl]-3-pyridinyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1,7-dihydrocyclohepta[c]pyrazol-5-yl]-3-pyridinyl]-3-methylbutanamide
• PubChem CID: 145245892
• Molecular Formula: C31H27FN6O
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.22
• IUPAC Name: N-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1,7-dihydrocyclohepta[c]pyrazol-5-yl]-3-pyridinyl]-3-methylbutanamide
• SMILES: CC(C)CC(=O)Nc1cncc(C2=CCC=c3[nH]nc(-c4cc5c(-c6cccc(F)c6)cncc5[nH]4)c3=C2)c1
• InChI: InChI=1S/C31H27FN6O/c1-18(2)9-30(39)35-23-11-21(14-33-15-23)19-5-4-8-27-25(12-19)31(38-37-27)28-13-24-26(16-34-17-29(24)36-28)20-6-3-7-22(32)10-20/h3,5-8,10-18,36-37H,4,9H2,1-2H3,(H,35,39)
• InChIKey: RVVNSTCHYULVKU-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1,7-dihydrocyclohepta[c]pyrazol-5-yl]-3-pyridinyl]-3-methylbutanamide?

The IUPAC name of N-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1,7-dihydrocyclohepta[c]pyrazol-5-yl]-3-pyridinyl]-3-methylbutanamide (CID 145245892) is N-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1,7-dihydrocyclohepta[c]pyrazol-5-yl]-3-pyridinyl]-3-methylbutanamide.

What is the SMILES notation for N-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1,7-dihydrocyclohepta[c]pyrazol-5-yl]-3-pyridinyl]-3-methylbutanamide?

The canonical SMILES for N-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1,7-dihydrocyclohepta[c]pyrazol-5-yl]-3-pyridinyl]-3-methylbutanamide is CC(C)CC(=O)Nc1cncc(C2=CCC=c3[nH]nc(-c4cc5c(-c6cccc(F)c6)cncc5[nH]4)c3=C2)c1.

What is the InChIKey of N-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1,7-dihydrocyclohepta[c]pyrazol-5-yl]-3-pyridinyl]-3-methylbutanamide?

The InChIKey is RVVNSTCHYULVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6O/c1-18(2)9-30(39)35-23-11-21(14-33-15-23)19-5-4-8-27-25(12-19)31(38-37-27)28-13-24-26(16-34-17-29(24)36-28)20-6-3-7-22(32)10-20/h3,5-8,10-18,36-37H,4,9H2,1-2H3,(H,35,39).

What are the key properties of N-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1,7-dihydrocyclohepta[c]pyrazol-5-yl]-3-pyridinyl]-3-methylbutanamide?

N-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1,7-dihydrocyclohepta[c]pyrazol-5-yl]-3-pyridinyl]-3-methylbutanamide has a molecular weight of 518.60 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1,7-dihydrocyclohepta[c]pyrazol-5-yl]-3-pyridinyl]-3-methylbutanamide is sourced from PubChem (CID 145245892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).